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Koldsø, H., Autzen, H. E., Grouleff, J. & Schiøtt, B. (2013). Ligand induced conformational changes of the human serotonin transporter revealed by molecular dynamics simulations. P L o S One, 8(6), Artikel e63635. https://doi.org/10.1371/journal.pone.0063635

Koldsø, H., Andersen, O. J., Nikolajsen, C. L., Scavenius, C., Sørensen, C. S., Underhaug, J., Runager, K., Nielsen, N. C., Enghild, J. J. & Schiøtt, B. (2015). Early Events in the Amyloid Formation of the A546T Mutant of Transforming Growth Factor Beta Induced Protein (TGFBIp) in Corneal Dystrophies Compared to the Non-Fibrillating R555W and R555Q Mutants. Biochemistry, 54(36), 55546-5556. https://doi.org/10.1021/acs.biochem.5b00473

Koldsø, H., Grouleff, J. & Schiøtt, B. (2015). Insights to ligand binding to the monoamine transporters-from homology modeling to LeuBAT and dDAT. Frontiers in Pharmacology, 6, Artikel 208. https://doi.org/10.3389/fphar.2015.00208

Kold, D., Dauter, Z., Laustsen, A., M. Brzozowski, A., P. Turkenburg, J., D. Nielsen, A., Koldsø, H., Petersen, E., Schiøtt, B., De Maria, L., S. Wilson, K., Svendsen, A. & Wimmer, R. (2014). Thermodynamic and structural investigation of the specific SDS binding of humicola insolens cutinase. Protein Science, 23(8), 1023-1035. https://doi.org/10.1002/pro.2489

Kjølbye, L. R., De Maria, L., Wassenaar, T. A., Abdizadeh, H., Marrink, S. J., Ferkinghoff-Borg, J. & Schiøtt, B. (2021). General Protocol for Constructing Molecular Models of Nanodiscs. Journal of Chemical Information and Modeling, 61(6), 2869-2883. https://doi.org/10.1021/acs.jcim.1c00157

Kjølbye, L. R., Sørensen, L., Yan, J., Berglund, N. A., Ferkinghoff-Borg, J., Robinson, C. V. & Schiøtt, B. (2022). Lipid Modulation of a Class B GPCR: Elucidating the Modulatory Role of PI(4,5)P₂ Lipids. Journal of Chemical Information and Modeling, 62(24), 6788-6802. https://doi.org/10.1021/acs.jcim.2c00635

Kjolbye, L. R., Laustsen, A., Vestergaard, M., Periole, X., De Maria, L., Svendsen, A., Coletta, A. & Schiott, B. (2019). Molecular Modeling Investigation of the Interaction between Humicola insolens Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation. Journal of Chemical Information and Modeling, 59(5), 1977-1987. https://doi.org/10.1021/acs.jcim.8b00857

Khalid, S., Schroeder, C., Bond, P. J. & Duncan, A. L. (2022). What have molecular simulations contributed to understanding of Gram-negative bacterial cell envelopes? Microbiology (United Kingdom), 168(3), Artikel 001165. https://doi.org/10.1099/mic.0.001165

Jensen, J. K., Malmendal, A., Schiøtt, B., Skeldal, S., Pedersen, K. E., Celik, L., Nielsen, N. C., Andreasen, P. & Wind, T. (2006). Inhibition of plasminogen activator inhibitor-1 binding to endocytosis receptors of the low density lipoprotein receptor family by a peptide isolated from a phage displayed library. Biochem. J., 399, 387-396.

Jensen, J. K., Malmendal, A., Schiøtt, B., Skeldal, S., Pedersen, K. E., Celik, L., Nielsen, N. C., Andreasen, P. A. & Wind, T. (2006). Inhibition of plasminogen activator inhibitor-1 binding to endocytosis receptors of the low-density-lipoprotein receptor family by a peptide isolated from a phage display library. Biochemical Journal, 399(3), 387-96. https://doi.org/10.1042/BJ20060533

Jensen, M. R., Bajic, G., Zhang, X., Laustsen, A. K., Koldsø, H., Skeby, K. K., Schiøtt, B., Andersen, G. R. & Vorup-Jensen, T. (2016). Structural basis for simvastatin competitive antagonism of complement receptor 3. Journal of Biological Chemistry, 291(33), 16963-16976. https://doi.org/10.1074/jbc.M116.732222

Jackson, V., Hermann, J., Tynan, C. J., Rolfe, D. J., Corey, R. A., Duncan, A. L., Noriega, M., Chu, A., Kalli, A. C., Jones, E. Y., Sansom, M. S. P., Martin-Fernandez, M. L., Seiradake, E. & Chavent, M. (2022). The guidance and adhesion protein FLRT2 dimerizes in cis via dual small-X₃-small transmembrane motifs. Structure, 30(9), 1354-1365. https://doi.org/10.1016/j.str.2022.05.014

Ingólfsson, H. I., Bhatia, H., Zeppelin, T., Bennett, W. F. D., Carpenter, K. A., Hsu, P. C., Dharuman, G., Bremer, P. T., Schiøtt, B., Lightstone, F. C. & Carpenter, T. S. (2020). Capturing Biologically Complex Tissue-Specific Membranes at Different Levels of Compositional Complexity. The journal of physical chemistry. B, 124(36), 7819-7829. https://doi.org/10.1021/acs.jpcb.0c03368

Hansen, S. K., Vestergaard, M., Thøgersen, L., Schiøtt, B., Nielsen, N. C. & Vosegaard, T. (2014). Lipid Dynamics Studied by Calculation of 31P Solid-State NMR Spectra Using Ensembles from Molecular Dynamics Simulations. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 118(19), 5119-5129. https://doi.org/10.1021/jp5000304

Halland, N., Lie, M. A., Jensen, A. K. K., Schiøtt, B. & Jørgensen, K. A. (2005). Mechanistic Insight Into the 2,5-Diphenylpyrrolidine Catalyzed Enantioselctive &alpha-Chlorination of Aldehydes. Chemistry: A European Journal, 11, 7083.

Grouleff, J., Søndergaard, S. & Schiøtt, B. (2013). Conformational Stability and Substrate Translocation: A Computational Study of the Leucine Transporter. Biophysical Journal, 104(2), 407a-408b. https://doi.org/10.1016/j.bpj.2012.11.2272

Grouleff, J., Sondergaard, S., Koldso, H. & Schiott, B. (2015). Properties of an Inward-Facing State of LeuT: Conformational Stability and Substrate Release. Biophysical Journal, 108(6), 1390-1399. https://doi.org/10.1016/j.bpj.2015.02.010

Grouleff, J., Ladefoged, L. K., Koldso, H. & Schiott, B. (2015). Monoamine transporters: insights from molecular dynamics simulations. Frontiers in Pharmacology, 6, Artikel 235. https://doi.org/10.3389/fphar.2015.00235

Grouleff, J., Irudayam, S. J., Skeby, K. K. & Schiøtt, B. (2015). The influence of cholesterol on membrane protein structure, function, and dynamics studied by molecular dynamics simulations. B B A - Biomembranes, 1848(9), 1783-1795. https://doi.org/10.1016/j.bbamem.2015.03.029

Grouleff, J., Koldsø, H., Miao, Y. & Schiøtt, B. (2017). Ligand Binding in the Extracellular Vestibule of the Neurotransmitter Transporter Homologue LeuT. ACS Chemical Neuroscience, 8(3), 619-628. https://doi.org/10.1021/acschemneuro.6b00359

Friedman, R., Khalid, S., Aponte-Santamaría, C., Arutyunova, E., Becker, M., Boyd, K. J., Christensen, M. H., Coimbra, J. T. S., Concilio, S., Daday, C., van Eerden, F. J., Fernandes, P. A., Gräter, F., Hakobyan, D., Heuer, A., Karathanou, K., Keller, F., Lemieux, M. J., Marrink, S. J. ... Domene, C. (2018). Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology. Journal of Membrane Biology, 251(5-6), 609-631. https://doi.org/10.1007/s00232-018-0050-y

Empereur-mot, C., Pedersen, K. B., Capelli, R., Crippa, M., Caruso, C., Perrone, M., Souza, P. C. T., Marrink, S. J. & Pavan, G. M. (2023). Automatic Optimization of Lipid Models in the Martini Force Field Using SwarmCG. Journal of Chemical Information and Modeling, 63(12), 3827–3838. https://doi.org/10.1021/acs.jcim.3c00530

Dupont, D. M., Hansen, M., Jensen, J. K., Kristiansen, S. K., Mathiasen, L., Pedersen, K. E., Skeldal, S., Wind, T., Malmendal, A., Schiøtt, B., Nielsen, N. C. & Andreasen, P. (2006). Novel conformational probes and activity regulators of plasminogen avtivator inhibitor-1, isolated from phage-displayed disulfide bridge constrained peptide libraries. Poster session præsenteret på Annual Meeting of the "Cancer Degradome", København, Danmark.

Duncan, A. L. & Pezeshkian, W. (2023). Mesoscale simulations: An indispensable approach to understand biomembranes. Biophysical Journal, 122(11), 1883-1889. https://doi.org/10.1016/j.bpj.2023.02.017

Duncan, A. L., Gao, Y., Haanappel, E., Im, W. & Chavent, M. (2024). Recent Advances in Modeling Membrane β-Barrel Proteins Using Molecular Dynamics Simulations: From Their Lipid Environments to Their Assemblies. I R. Ieva (red.), Transmembrane β-Barrel Proteins (Bind 2778, s. 311-330). Humana Press. https://doi.org/10.1007/978-1-0716-3734-0_19

Viser resultater 126 til 150 ud af 181

6

Sortér efter: Dato | Forfatter | Titel

Kjolbye, L. R., Laustsen, A., Vestergaard, M., Periole, X., De Maria, L., Svendsen, A., Coletta, A. & Schiott, B. (2019). Molecular Modeling Investigation of the Interaction between Humicola insolens Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation. Journal of Chemical Information and Modeling, 59(5), 1977-1987. https://doi.org/10.1021/acs.jcim.8b00857

Jensen, J. K., Malmendal, A., Schiøtt, B., Skeldal, S., Pedersen, K. E., Celik, L., Nielsen, N. C., Andreasen, P. & Wind, T. (2006). Inhibition of plasminogen activator inhibitor-1 binding to endocytosis receptors of the low density lipoprotein receptor family by a peptide isolated from a phage displayed library. Biochem. J., 399, 387-396.

Jensen, J. K., Malmendal, A., Schiøtt, B., Skeldal, S., Pedersen, K. E., Celik, L., Nielsen, N. C., Andreasen, P. A. & Wind, T. (2006). Inhibition of plasminogen activator inhibitor-1 binding to endocytosis receptors of the low-density-lipoprotein receptor family by a peptide isolated from a phage display library. Biochemical Journal, 399(3), 387-96. https://doi.org/10.1042/BJ20060533

Jensen, M. R., Bajic, G., Zhang, X., Laustsen, A. K., Koldsø, H., Skeby, K. K., Schiøtt, B., Andersen, G. R. & Vorup-Jensen, T. (2016). Structural basis for simvastatin competitive antagonism of complement receptor 3. Journal of Biological Chemistry, 291(33), 16963-16976. https://doi.org/10.1074/jbc.M116.732222

Ingólfsson, H. I., Bhatia, H., Zeppelin, T., Bennett, W. F. D., Carpenter, K. A., Hsu, P. C., Dharuman, G., Bremer, P. T., Schiøtt, B., Lightstone, F. C. & Carpenter, T. S. (2020). Capturing Biologically Complex Tissue-Specific Membranes at Different Levels of Compositional Complexity. The journal of physical chemistry. B, 124(36), 7819-7829. https://doi.org/10.1021/acs.jpcb.0c03368

Hansen, S. K., Vestergaard, M., Thøgersen, L., Schiøtt, B., Nielsen, N. C. & Vosegaard, T. (2014). Lipid Dynamics Studied by Calculation of 31P Solid-State NMR Spectra Using Ensembles from Molecular Dynamics Simulations. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 118(19), 5119-5129. https://doi.org/10.1021/jp5000304

Halland, N., Lie, M. A., Jensen, A. K. K., Schiøtt, B. & Jørgensen, K. A. (2005). Mechanistic Insight Into the 2,5-Diphenylpyrrolidine Catalyzed Enantioselctive &alpha-Chlorination of Aldehydes. Chemistry: A European Journal, 11, 7083.

Grouleff, J., Søndergaard, S. & Schiøtt, B. (2013). Conformational Stability and Substrate Translocation: A Computational Study of the Leucine Transporter. Biophysical Journal, 104(2), 407a-408b. https://doi.org/10.1016/j.bpj.2012.11.2272

Grouleff, J., Sondergaard, S., Koldso, H. & Schiott, B. (2015). Properties of an Inward-Facing State of LeuT: Conformational Stability and Substrate Release. Biophysical Journal, 108(6), 1390-1399. https://doi.org/10.1016/j.bpj.2015.02.010

Grouleff, J., Ladefoged, L. K., Koldso, H. & Schiott, B. (2015). Monoamine transporters: insights from molecular dynamics simulations. Frontiers in Pharmacology, 6, Artikel 235. https://doi.org/10.3389/fphar.2015.00235

Grouleff, J., Irudayam, S. J., Skeby, K. K. & Schiøtt, B. (2015). The influence of cholesterol on membrane protein structure, function, and dynamics studied by molecular dynamics simulations. B B A - Biomembranes, 1848(9), 1783-1795. https://doi.org/10.1016/j.bbamem.2015.03.029

Grouleff, J., Koldsø, H., Miao, Y. & Schiøtt, B. (2017). Ligand Binding in the Extracellular Vestibule of the Neurotransmitter Transporter Homologue LeuT. ACS Chemical Neuroscience, 8(3), 619-628. https://doi.org/10.1021/acschemneuro.6b00359

Friedman, R., Khalid, S., Aponte-Santamaría, C., Arutyunova, E., Becker, M., Boyd, K. J., Christensen, M. H., Coimbra, J. T. S., Concilio, S., Daday, C., van Eerden, F. J., Fernandes, P. A., Gräter, F., Hakobyan, D., Heuer, A., Karathanou, K., Keller, F., Lemieux, M. J., Marrink, S. J. ... Domene, C. (2018). Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology. Journal of Membrane Biology, 251(5-6), 609-631. https://doi.org/10.1007/s00232-018-0050-y

Dupont, D. M., Hansen, M., Jensen, J. K., Kristiansen, S. K., Mathiasen, L., Pedersen, K. E., Skeldal, S., Wind, T., Malmendal, A., Schiøtt, B., Nielsen, N. C. & Andreasen, P. (2006). Novel conformational probes and activity regulators of plasminogen avtivator inhibitor-1, isolated from phage-displayed disulfide bridge constrained peptide libraries. Poster session præsenteret på Annual Meeting of the "Cancer Degradome", København, Danmark.

Dittmer, J., Thøgersen, L., Underhaug, J., Bertelsen, K., Vosegaard, T., Pedersen, J. M., Schiøtt, H. B., Tajkhorshid, E., Skrydstrup, T. & Nielsen, N. C. (2009). Incorporation of Antimicrobial Peptides into Membranes: A Combined Liquid-State NMR and Molecular Dynamics Study of Alamethicin in DMPC/DHPC Bicelles. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 113(19), 6928-6937. https://doi.org/10.1021/jp811494p

Christensen, M., Skeby, K. K. & Schiott, B. (2017). Identification of Key Interactions in the Initial Self-Assembly of Amylin in a Membrane Environment. Biochemistry, 56(36), 4884-4894. https://doi.org/10.1021/acs.biochem.7b00344

Christensen, H. S., Boye, S. V., Thinggaard, J., Sinning, S., Wiborg, O., Schiøtt, B. & Bols, M. (2007). QSAR studies and pharmacophore identification for arylsubstituted cycloalkenecarboxylic acid methyl esters with affinity for the human dopamine transporter. Bioorganic and Medicinal Chemistry, 15(15), 5262-5274. https://doi.org/10.1016/j.bmc.2007.05.015

Christensen, M. & Schiøtt, B. (2019). Revealing a Dual Role of Ganglioside Lipids in the Aggregation of Membrane-Associated Islet Amyloid Polypeptide. Journal of Membrane Biology, 252(4-5), 343-356. https://doi.org/10.1007/s00232-019-00074-5

Christensen, M., Berglund, N. A. & Schiøtt, B. (2021). The Effect of Cholesterol on Membrane-Bound Islet Amyloid Polypeptide. Frontiers in Molecular Biosciences, 8, Artikel 657946. https://doi.org/10.3389/fmolb.2021.657946

Cheng, C. J., Koldso, H., Van der Kamp, M. W., Schiott, B. & Daggett, V. (2017). Simulations of membrane-bound diglycosylated human prion protein reveal potential protective mechanisms against misfolding. Journal of Neurochemistry, 142(1), 171-182. https://doi.org/10.1111/jnc.14044

Cheng, B., Morstein, J., Ladefoged, L. K., Maesen, J. B., Schiøtt, B., Sinning, S. & Trauner, D. (2020). A Photoswitchable Inhibitor of the Human Serotonin Transporter. ACS Chemical Neuroscience, 11(9), 1231-1237. https://doi.org/10.1021/acschemneuro.9b00521

Celik, L., Sinning, S., Severinsen, K., Hansen, C. G., Møller, M. S., Bols, M., Wiborg, O. & Schiøtt, B. (2008). Binding of Serotonin to the Human Serotonin Transporter. Molecular Modeling and Experimental Validation. Journal of the American Chemical Society, 3853-3865.

Celik, L., Lund, J. D. D. & Schiøtt, B. (2008). Exploring Interactions of Endocrine Disrupting Compounds with Different Conformations of the Human Estrogen Receptor α. A Molecular Docking Study. Chemical Research in Toxicology, 21(11), 2195-2206. https://doi.org/10.1021/tx800278d

Celik, L., Schiøtt, H. B. & Tajkhorshid, E. (2008). Substrate Binding and Formation of an Occluded State in the Leucine Transporter. Biophysical Journal, 94(5), 1600-1612. https://doi.org/10.1529/biophysj.107.117580

Celik, L., Musgaard, M., Koldsø, H., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). How Do Tricyclic Antidepressants Bind in the Human Serotonin Transporter? Molecular Modelling Studies and Biochemical Validation. Poster session præsenteret på Biophysical Society Annual Meeting, Long Beach, USA.

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Revideret 13.06.2024

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Anna Louise Duncan